Synthesis, spectroscopic properties and antipathogenic activity of new thiourea derivatives

A number of acylthioureas, 2-((4-methylphenoxy)methyl)-N-(aryl-carbamothioyl)benzamides (aryl = 3,5-dichlorophenyl, 2,3-dichlorophenyl, 3,4-dichloro-phenyl, 2,4,5-trichlorophenyl, 3,4,5-trichlorophenyl, 2-bromophenyl, 2,4-dibromophenyl, 2,5-dibromophenyl, 2-iodophenyl, 3-fluorophenyl, 2,3,4-trifluorophenyl, 2,4,5-trifluoro-phenyl, 2,4,6-trifluorophenyl) have been synthesized, characterized by elemental analysis, IR and NMR spectroscopy and tested for their interaction with bacterial cells in free and adherent state. The anti-pathogenic activity was correlated with the presence of one iodine, bromide or fluorine, and two or three chloride atoms on the N-phenyl substituent of the thiourea moiety, being significant especially on Pseudomonas aeruginosa and Staphylococcus aureus strains, known for their ability to grow in biofilms. Our results demonstrate the potential of these derivatives for further development of novel anti-microbial agents with antibiofilm properties.     

In silico quest for stable phosphastannaallenes

A computational study at different levels of theory was performed for the not yet synthesized phosphastannaallenes >SnCP– in order to evaluate the strength of the SnC bond, the main postulated factor to stabilize such species, and the geometry in R₂SnCPR derivatives. The influence of the substituents with various electronic effects (H, Me, Ph, F, Cl, OMe, SiMe₃) at the Sn or P atoms of the SnCP unit on the SnC bond order was evaluated in the quest for a substituent that would stabilize the phosphastannaallenic unit. PC bond orders have also been calculated.     

Combining Sparse and Dense Features to Improve Multi-Modal Registration for Brain DTI Images

A new solution to overcome the constraints of multimodality medical intra-subject image registration is proposed, using the mutual information (MI) of image histogram-oriented gradients as a new matching criterion. We present a rigid, multi-modal image registration algorithm based on linear transformation and oriented gradients for the alignment of T2-weighted (T2w) images (as a fixed reference) and diffusion tensor imaging (DTI) (b-values of 500 and 1250 s/mm²) as floating images of three patients to compensate for the motion during the acquisition process. Diffusion MRI is very sensitive to motion, especially when the intensity and duration of the gradient pulses (characterized by the b-value) increases. The proposed method relies on the whole brain surface and addresses the variability of anatomical features into an image stack. The sparse features refer to corners detected using the Harris corner detector operator, while dense features use all image pixels through the image histogram of oriented gradients (HOG) as a measure of the degree of statistical dependence between a pair of registered images. HOG as a dense feature is focused on the structure and extracts the oriented gradient image in the x and y directions. MI is used as an objective function for the optimization process. The entropy functions and joint entropy function are determined using the HOGs data. To determine the best image transformation, the fiducial registration error (FRE) measure is used. We compare the results against the MI-based intensities results computed using a statistical intensity relationship between corresponding pixels in source and target images. Our approach, which is devoted to the whole brain, shows improved registration accuracy, robustness, and computational cost compared with the registration algorithms, which use anatomical features or regions of interest areas with specific neuroanatomy. Despite the supplementary HOG computation task, the computation time is comparable for MI-based intensities and MI-based HOG methods.     

Viscosity of Some Cationic Polyelectrolyte and its Potential Use as Flocculant in Solid/Liquid Separation Processes

Intrinsic viscosities of a cationic polyelectrolyte were determined in salt-free aqueous solution and aqueous/organic solvent mixtures. The investigated polyelectrolyte contains quaternary ammonium salt groups (N, N-dimethyl-2-hydroxypropylenammonium chloride), located along the main chain. In order to obtain the intrinsic viscosities, the experimental data were plotted based on the Wolf method. The results showed that the experimental data fit well with the Wolf model. From the estimated values of the intrinsic viscosities, the dependences of the polyion conformation on the polyelectrolyte concentration as well as on solvent composition were revealed. The flocculating efficiency of this polycation on a model clay suspension was studied by turbidity and zeta potential measurements as well. Moreover, flocs size measurement at the optimum polycation dose was carried out using laser diffraction technology. The results point to simultaneous contributions from both neutralization and patch mechanisms for flocculation process and a unimodal distribution in floc size.     

Carbon-13 lineshapes in solid-state NMR of labeled compounds. Effects of coherent CSA-dipolar cross-correlation

The experimental lineshapes of the carboxyl and methyl carbon resonances of fully 13C enriched L-Alanine are studied in detail at different MAS frequencies and decoupling field strengths. Complex lineshapes at intermediate spinning speeds were explained by the joint effect of off rotational resonance and coherent CSA-dipolar cross-correlation. Whereas off rotational-resonance effects lead to complex lineshapes due to a splitting of some energy levels, coherent CSA-dipolar cross-correlation introduces either a differential intensity and/or a differential broadening of the lines of the J-multiplet. The conditions which lead to such effects are explained and experimentally verified. Additional simulations show that these effects can be expected over a wide range of static magnetic fields and are not restricted to L-Alanine.     

Spin-state selection in solid-state NMR

Spin-state selection in solid-state NMR is demonstrated, using similar pulse sequences as used in liquid-state NMR. The different transitions of all three carbon resonances in fully 13C-labeled L-alanine are separated in different spectra. By selecting spin-states, the contribution of the J-coupling to the linewidth is removed, leading to a considerable enhancement in resolution. The spin-state-selective technique is demonstrated for magic-angle spinning frequencies from 6 to 35kHz. Other experimental conditions affecting the sensitivity of the experiments are discussed. Sensitivity losses due to the introduction of the spin-state-selective filter are shown to be acceptable. Finally, spin-state selection was used to experimentally confirm the differential broadening expected for the two transitions of the CH3 resonance.     

Computing infima on convex sets, with applications in Hilbert spaces

Using intuitionistic logic, we prove that under certain reasonable conditions, the infimum of a real-valued convex function on a convex set exists. This result is then applied to problems of simultaneous approximation in Hilbert space and the corresponding operator space This enables us to establish that a bounded, weak-operator totally bounded, convex subset of is strong-operator located.

     

Copper-iron oxides obtained by thermal decomposition of oxalic coordination compounds

The influence of the coordination architecture (materialized by ligand binding mode and content) on the thermal behaviour of coordination compounds containing copper, iron and oxalic anion as ligand was investigated. It was established that the metal-metal connections influence stronger, comparative with ligand content, the stoichiometry of the thermal decompositions. This revised version was published online in July 2006 with corrections to the Cover Date.